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(E)-4-phenylbut-3-en-2-one

2D Structure
3D Structure
Source:
General
Identifier MM00841
SMILES CC(=O)/C=C/c1ccccc1
InChIKey BWHOZHOGCMHOBV-BQYQJAHWSA-N
MW [Da] 146.19

Automatically obtained from RDkit software.
LogP 2.29

Automatically obtained from RDkit software.
Links

PubChem

 637759

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
(E)-3-phenylprop-2-enal
Similarity: 0.7874
Similarity to (E)-3-phenylprop-2-enal
Tanimoto metric 0.7874
Cosine metric 0.8874
Dice metric 0.8811
MW:
132.16
PI:
4
Total passive interactions
(E)-4-phenylbut-3-en-2-one
 4
(E)-3-phenylprop-2-enal
 4
LogP:
1.9
AI:
0
Total active interactions
(E)-4-phenylbut-3-en-2-one
 0
(E)-3-phenylprop-2-enal
 0
Cinnamic Acid
Similarity: 0.6538
Similarity to Cinnamic Acid
Tanimoto metric 0.6538
Cosine metric 0.7908
Dice metric 0.7907
MW:
148.16
PI:
4
Total passive interactions
(E)-4-phenylbut-3-en-2-one
 4
Cinnamic Acid
 4
LogP:
1.78
AI:
1
Total active interactions
(E)-4-phenylbut-3-en-2-one
 0
Cinnamic Acid
 1
MM425281
Similarity: 0.6028
Similarity to MM425281
Tanimoto metric 0.6028
Cosine metric 0.7581
Dice metric 0.7522
MW:
132.21
PI:
2
Total passive interactions
(E)-4-phenylbut-3-en-2-one
 4
MM425281
 2
LogP:
3.03
AI:
0
Total active interactions
(E)-4-phenylbut-3-en-2-one
 0
MM425281
 0
+10 more

No data

Methods

Computed
Q-based
QSAR

No data

No transporter data found.